tridecanoic acid

• ChemBase ID: 2185
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: OC(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecanoic acid
• IUPAC Traditional name: tridecanoic acid
• Synonyms: Tridecanoic acid; N-Tridecanoic Acid; Tridecylic acid; n-Tridecoic Acid; Tridecylic Acid; TRIDECANOIC ACID; 十三烷酸

Database IDs

• CAS Number: 638-53-9
• EC Number: 211-341-1
• MDL Number: MFCD00002741
• Beilstein Number: 508317
• PubChem SID: 46505422; 24899890; 24889591; 160965638
• PubChem CID: 12530
• CHEMBL: 107874
• Chemspider ID: 12013
• FEMA ID: 4336
• Wikipedia Title: Tridecylic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2670712
• LogD (pH = 7.4): 2.5079362
• Log P: 4.922877
• Molar Refractivity: 63.2806 cm^3
• Polarizability: 25.182673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.57
• LOG S: -4.74
• Solubility (Water): 3.91e-03 g/l

PROPERTIES

Physical Property

• Solubility: 0.033 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Apperance: White crystals or powder
• Melting Point: 40-44 °C; 40-45°C; 41-42 °C(lit.); 41-42°C; 42-44 °C
• Boiling Point: 236 °C/100 mmHg(lit.); 236°C @ 100 mm; 236°C (100 mmHg)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Condition: 0°C
• RTECS: YD3850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26, S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• NFPA704:
  

  0

  1

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; ≥98%; ≥98.0% (GC); ≥99.0% (GC); 98%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)11CO2H

DETAILS

MP Biomedicals - 02156995

Purity: ~98%
Crystalline

DrugBank - DB02448

Drug information: experimental

Sigma Aldrich - T0502

包装
10, 25 g in glass bottle
5 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T0502.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W433600

Packaging
1 kg in poly bottle
1 sample in glass bottle